N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide

C22H27N5O2 — CID 121413964

IUPACN-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide
SMILESCCN(CCc1ccc(C)c(C(C)(C)O)n1)C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H27N5O2/c1-5-26(15-12-17-11-10-16(2)20(25-17)22(3,4)29)21(28)18-8-6-7-9-19(18)27-23-13-14-24-27/h6-11,13-14,29H,5,12,15H2,1-4H3
InChIKeyYVSZUSJHGOSESG-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.90
Rot. Bonds7

About N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide

N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide (PubChem CID 121413964) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide
PubChem CID121413964
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide
SMILESCCN(CCc1ccc(C)c(C(C)(C)O)n1)C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H27N5O2/c1-5-26(15-12-17-11-10-16(2)20(25-17)22(3,4)29)21(28)18-8-6-7-9-19(18)27-23-13-14-24-27/h6-11,13-14,29H,5,12,15H2,1-4H3
InChIKeyYVSZUSJHGOSESG-UHFFFAOYSA-N
XLogP2.90
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 46881935
[(2R,5S)-5-[2-[2-(hydroxymethyl)-4-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654337
[(2R,5S)-5-[2-[5-(hydroxymethyl)-2-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654347
[(2R,5S)-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654348
[(2R,5S)-5-[2-[4-(hydroxymethyl)-2-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654349
[(2R,5S)-5-[2-[6-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654350
[(2R,5S)-5-[2-[5-(hydroxymethyl)-3-pyridinyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90654351
US10239838, Example 61
CID 121413926
US10239838, Example 13
CID 121414019
US10155750, Example 36
CID 121440243
2-{5-Methyl-1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121305916
2-{3-Methyl-1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol (Example 107)
CID 121314074

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide (CID 121413964) is N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide is CCN(CCc1ccc(C)c(C(C)(C)O)n1)C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
The InChIKey is YVSZUSJHGOSESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-5-26(15-12-17-11-10-16(2)20(25-17)22(3,4)29)21(28)18-8-6-7-9-19(18)27-23-13-14-24-27/h6-11,13-14,29H,5,12,15H2,1-4H3.
What are the key properties of N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide?
N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide has a molecular weight of 393.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[6-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]ethyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 121413964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).